Regtest for CELL

c4b59b4f · Giovanni Bussi · 3e42757c · c4b59b4f · c4b59b4f · c4b59b4f
Commit c4b59b4f authored 11 years ago by Giovanni Bussi
--- a/regtest/rt55/Makefile
+++ b/regtest/rt55/Makefile
+include ../scripts/test.make
--- a/regtest/rt55/cell.reference
+++ b/regtest/rt55/cell.reference
+#! FIELDS time cell.ax cell.ay cell.az cell.bx cell.by cell.bz cell.cx cell.cy cell.cz
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+ 107.000000 0.299607 0.094839 0.450413 0.102699 -0.226194 -0.278124 0.460279 -0.265156 -0.181266
--- a/regtest/rt55/config
+++ b/regtest/rt55/config
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz trajectory.xyz"
--- a/regtest/rt55/dcell.reference
+++ b/regtest/rt55/dcell.reference
--- a/regtest/rt55/dcelln.reference
+++ b/regtest/rt55/dcelln.reference
--- a/regtest/rt55/dv.reference
+++ b/regtest/rt55/dv.reference
--- a/regtest/rt55/dvn.reference
+++ b/regtest/rt55/dvn.reference
--- a/regtest/rt55/plumed.dat
+++ b/regtest/rt55/plumed.dat
+v: VOLUME
+PRINT ARG=v FILE=v
+DUMPDERIVATIVES ARG=v FILE=dv
+cell: CELL
+PRINT ARG=cell.ax,cell.ay,cell.az,cell.bx,cell.by,cell.bz,cell.cx,cell.cy,cell.cz FILE=cell
+DUMPDERIVATIVES ARG=cell.ax,cell.ay,cell.az,cell.bx,cell.by,cell.bz,cell.cx,cell.cy,cell.cz FILE=dcell
+# this is to check derivatives:
+vn: VOLUME NUMERICAL_DERIVATIVES
+celln: CELL NUMERICAL_DERIVATIVES
+DUMPDERIVATIVES ARG=vn FILE=dvn
+DUMPDERIVATIVES ARG=celln.ax,celln.ay,celln.az,celln.bx,celln.by,celln.bz,celln.cx,celln.cy,celln.cz FILE=dcelln
--- a/regtest/rt55/trajectory.xyz
+++ b/regtest/rt55/trajectory.xyz
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+Ar 1 1 0
--- a/regtest/rt55/v.reference
+++ b/regtest/rt55/v.reference
+#! FIELDS time v
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